FMO DATABASE

FMODB ID: M91JZ

Calculation Name: 3T97-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T97

Chain ID: B

ChEMBL ID:

UniProt ID: P70582

Base Structure: X-ray

Registration Date: 2025-07-09

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	116
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-254697.997805
FMO2-HF: Nuclear repulsion	230113.37799
FMO2-HF: Total energy	-24584.619816
FMO2-MP2: Total energy	-24654.929242

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:345:HIS)

Summations of interaction energy for fragment #1(B:345:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.327	2.626	0.018	-1.612	-1.357	0.006

Interaction energy analysis for fragmet #1(B:345:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.191 / q_NPA : 0.030

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
4	B	346	MET	0	-0.053	0.122	3.678	-1.067	-0.342	0.022	-0.334	-0.413	0.001
5	B	347	THR	0	0.063	-0.086	3.317	-0.860	1.213	-0.002	-1.245	-0.825	0.005
6	B	347	THR	0	0.008	0.073	3.690	0.273	0.393	0.000	-0.030	-0.089	0.000
7	B	348	LYS	0	0.126	-0.062	5.334	0.482	0.517	-0.002	-0.003	-0.030	0.000
8	B	348	LYS	1	0.889	1.085	7.246	1.240	1.240	0.000	0.000	0.000	0.000
9	B	349	GLN	0	0.070	-0.102	7.052	0.238	0.238	0.000	0.000	0.000	0.000
10	B	349	GLN	0	-0.063	0.106	6.771	-0.204	-0.204	0.000	0.000	0.000	0.000
11	B	350	HIS	0	0.107	-0.128	7.964	0.228	0.228	0.000	0.000	0.000	0.000
12	B	350	HIS	0	-0.060	0.105	6.896	-0.235	-0.235	0.000	0.000	0.000	0.000
13	B	351	GLN	0	0.049	-0.089	9.462	0.143	0.143	0.000	0.000	0.000	0.000
14	B	351	GLN	0	-0.047	0.110	10.647	-0.242	-0.242	0.000	0.000	0.000	0.000
15	B	352	THR	0	0.068	-0.040	11.554	0.050	0.050	0.000	0.000	0.000	0.000
16	B	352	THR	0	-0.045	0.048	12.004	-0.014	-0.014	0.000	0.000	0.000	0.000
17	B	353	ARG	0	0.079	-0.072	12.547	0.017	0.017	0.000	0.000	0.000	0.000
18	B	353	ARG	1	0.845	1.072	12.616	-0.111	-0.111	0.000	0.000	0.000	0.000
19	B	354	LEU	0	0.067	-0.117	13.625	0.052	0.052	0.000	0.000	0.000	0.000
20	B	354	LEU	0	-0.077	0.103	12.325	0.001	0.001	0.000	0.000	0.000	0.000
21	B	355	ASP	0	0.116	-0.083	15.453	0.037	0.037	0.000	0.000	0.000	0.000
22	B	355	ASP	-1	-0.991	-0.853	16.454	-0.275	-0.275	0.000	0.000	0.000	0.000
23	B	356	ILE	0	0.132	-0.047	17.283	0.010	0.010	0.000	0.000	0.000	0.000
24	B	356	ILE	0	-0.121	0.048	16.127	0.007	0.007	0.000	0.000	0.000	0.000
25	B	357	ILE	0	0.074	-0.082	17.999	0.005	0.005	0.000	0.000	0.000	0.000
26	B	357	ILE	0	-0.089	0.061	16.451	0.011	0.011	0.000	0.000	0.000	0.000
27	B	358	SER	0	0.030	-0.088	19.399	0.021	0.021	0.000	0.000	0.000	0.000
28	B	358	SER	0	-0.008	0.091	20.006	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	359	GLU	0	0.031	-0.126	21.192	0.003	0.003	0.000	0.000	0.000	0.000
30	B	359	GLU	-1	-1.029	-0.845	21.894	-0.076	-0.076	0.000	0.000	0.000	0.000
31	B	360	ASP	0	0.151	-0.106	22.705	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	360	ASP	-1	-1.033	-0.846	22.834	0.032	0.032	0.000	0.000	0.000	0.000
33	B	361	ILE	0	0.053	-0.159	23.779	0.007	0.007	0.000	0.000	0.000	0.000
34	B	361	ILE	0	-0.090	0.106	22.194	0.003	0.003	0.000	0.000	0.000	0.000
35	B	362	SER	0	-0.042	-0.106	25.534	0.008	0.008	0.000	0.000	0.000	0.000
36	B	362	SER	0	-0.010	0.094	25.329	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	363	GLU	0	0.145	-0.103	27.384	0.001	0.001	0.000	0.000	0.000	0.000
38	B	363	GLU	-1	-0.993	-0.805	28.050	-0.015	-0.015	0.000	0.000	0.000	0.000
39	B	364	LEU	0	-0.017	-0.180	28.337	0.000	0.000	0.000	0.000	0.000	0.000
40	B	364	LEU	0	-0.075	0.124	27.081	0.002	0.002	0.000	0.000	0.000	0.000
41	B	365	GLN	0	0.101	-0.110	29.906	0.005	0.005	0.000	0.000	0.000	0.000
42	B	365	GLN	0	-0.052	0.140	28.579	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	366	LYS	0	0.087	-0.110	31.743	0.001	0.001	0.000	0.000	0.000	0.000
44	B	366	LYS	1	0.886	1.106	32.629	0.021	0.021	0.000	0.000	0.000	0.000
45	B	367	ASN	0	0.109	-0.119	33.120	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	367	ASN	0	-0.087	0.101	31.709	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	368	GLN	0	0.080	-0.133	34.241	0.000	0.000	0.000	0.000	0.000	0.000
48	B	368	GLN	0	-0.070	0.113	33.213	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	369	THR	0	0.006	-0.102	36.015	0.003	0.003	0.000	0.000	0.000	0.000
50	B	369	THR	0	-0.040	0.089	35.835	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	370	THR	0	-0.006	-0.083	37.930	0.000	0.000	0.000	0.000	0.000	0.000
52	B	370	THR	0	-0.092	0.088	37.410	0.000	0.000	0.000	0.000	0.000	0.000
53	B	371	THR	0	0.016	-0.108	39.031	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	371	THR	0	-0.006	0.098	38.569	0.001	0.001	0.000	0.000	0.000	0.000
55	B	372	MET	0	0.092	-0.113	40.195	0.003	0.003	0.000	0.000	0.000	0.000
56	B	372	MET	0	-0.062	0.134	38.902	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	373	ALA	0	0.069	-0.147	41.895	0.001	0.001	0.000	0.000	0.000	0.000
58	B	373	ALA	0	-0.054	0.150	43.374	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	374	LYS	0	0.060	-0.112	43.577	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	374	LYS	1	0.857	1.086	43.663	-0.018	-0.018	0.000	0.000	0.000	0.000
61	B	375	ILE	0	0.067	-0.139	44.460	0.000	0.000	0.000	0.000	0.000	0.000
62	B	375	ILE	0	-0.041	0.133	43.326	0.000	0.000	0.000	0.000	0.000	0.000
63	B	376	ALA	0	0.060	-0.122	46.068	0.001	0.001	0.000	0.000	0.000	0.000
64	B	376	ALA	0	-0.048	0.131	46.916	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	377	GLN	0	0.050	-0.136	48.110	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	377	GLN	0	-0.100	0.110	48.982	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	378	TYR	0	0.028	-0.147	49.096	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	378	TYR	0	-0.047	0.133	46.497	0.000	0.000	0.000	0.000	0.000	0.000
69	B	379	LYS	0	0.118	-0.087	50.237	0.001	0.001	0.000	0.000	0.000	0.000
70	B	379	LYS	1	0.889	1.082	48.056	-0.024	-0.024	0.000	0.000	0.000	0.000
71	B	380	ARG	0	0.101	-0.085	51.867	0.001	0.001	0.000	0.000	0.000	0.000
72	B	380	ARG	1	0.867	1.087	50.433	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	381	LYS	0	0.091	-0.093	53.878	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	381	LYS	1	0.860	1.085	54.163	-0.012	-0.012	0.000	0.000	0.000	0.000
75	B	382	LEU	0	0.090	-0.129	54.524	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	382	LEU	0	-0.021	0.145	53.493	0.000	0.000	0.000	0.000	0.000	0.000
77	B	383	MET	0	0.068	-0.096	55.995	0.001	0.001	0.000	0.000	0.000	0.000
78	B	383	MET	0	-0.067	0.119	55.910	0.000	0.000	0.000	0.000	0.000	0.000
79	B	384	ASP	0	0.100	-0.078	58.145	0.000	0.000	0.000	0.000	0.000	0.000
80	B	384	ASP	-1	-0.920	-0.845	59.378	0.011	0.011	0.000	0.000	0.000	0.000
81	B	385	LEU	0	0.030	-0.138	59.354	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	385	LEU	0	-0.077	0.113	57.196	0.000	0.000	0.000	0.000	0.000	0.000
83	B	386	SER	0	0.057	-0.082	59.976	0.000	0.000	0.000	0.000	0.000	0.000
84	B	386	SER	0	-0.043	0.060	58.667	0.001	0.001	0.000	0.000	0.000	0.000
85	B	387	HIS	0	0.124	-0.058	61.358	0.001	0.001	0.000	0.000	0.000	0.000
86	B	387	HIS	0	-0.077	0.092	63.333	0.000	0.000	0.000	0.000	0.000	0.000
87	B	388	ARG	0	0.056	-0.092	64.019	0.000	0.000	0.000	0.000	0.000	0.000
88	B	388	ARG	1	0.811	1.035	62.470	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	389	THR	0	0.008	-0.114	64.584	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	389	THR	0	-0.036	0.090	63.016	0.000	0.000	0.000	0.000	0.000	0.000
91	B	390	LEU	0	0.165	-0.076	65.688	0.000	0.000	0.000	0.000	0.000	0.000
92	B	390	LEU	0	-0.085	0.128	65.610	0.000	0.000	0.000	0.000	0.000	0.000
93	B	391	GLN	0	0.111	-0.069	67.335	0.000	0.000	0.000	0.000	0.000	0.000
94	B	391	GLN	0	-0.130	0.035	68.253	0.000	0.000	0.000	0.000	0.000	0.000
95	B	392	VAL	0	0.021	-0.092	69.362	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	392	VAL	0	-0.031	0.101	69.111	0.000	0.000	0.000	0.000	0.000	0.000
97	B	393	LEU	0	0.114	-0.077	69.736	0.000	0.000	0.000	0.000	0.000	0.000
98	B	393	LEU	0	-0.057	0.121	67.086	0.000	0.000	0.000	0.000	0.000	0.000
99	B	394	ILE	0	0.077	-0.067	71.115	0.000	0.000	0.000	0.000	0.000	0.000
100	B	394	ILE	0	-0.121	0.053	70.722	0.000	0.000	0.000	0.000	0.000	0.000
101	B	395	LYS	0	0.066	-0.073	73.347	0.000	0.000	0.000	0.000	0.000	0.000
102	B	395	LYS	1	0.852	1.035	72.303	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	396	GLN	0	0.107	-0.122	74.351	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	396	GLN	0	-0.081	0.103	73.805	0.000	0.000	0.000	0.000	0.000	0.000
105	B	397	GLU	0	0.104	-0.094	75.197	0.000	0.000	0.000	0.000	0.000	0.000
106	B	397	GLU	-1	-0.931	-0.808	73.867	0.018	0.018	0.000	0.000	0.000	0.000
107	B	398	ILE	0	0.011	-0.129	76.710	0.000	0.000	0.000	0.000	0.000	0.000
108	B	398	ILE	0	-0.125	0.076	77.357	0.000	0.000	0.000	0.000	0.000	0.000
109	B	399	GLN	0	0.006	-0.138	78.996	0.000	0.000	0.000	0.000	0.000	0.000
110	B	399	GLN	0	-0.062	0.111	78.825	0.000	0.000	0.000	0.000	0.000	0.000
111	B	400	ARG	0	0.075	-0.041	79.766	0.000	0.000	0.000	0.000	0.000	0.000
112	B	400	ARG	1	0.753	0.970	75.812	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	401	LYS	0	0.069	-0.076	81.232	0.000	0.000	0.000	0.000	0.000	0.000
114	B	401	LYS	1	0.856	1.041	79.270	-0.014	-0.014	0.000	0.000	0.000	0.000
115	B	402	SER	0	-0.084	-0.129	83.471	0.000	0.000	0.000	0.000	0.000	0.000
116	B	402	SER	0	0.057	0.054	84.443	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:345:HIS)